#------------------------------------------------------------------------------
#$Date: 2019-05-14 07:33:41 +0300 (Tue, 14 May 2019) $
#$Revision: 215128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021616
loop_
_publ_author_name
'Spahr, Dominik'
'Bayarjargal, Lkhamsuren'
'Vinograd, Victor'
'Luchitskaia, Rita'
'Milman, Victor'
'Winkler, Björn'
_publ_section_title
;
 A new BaCa(CO3)2 polymorph
;
_journal_coeditor_code           RA5050SUP1
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520619003238
_journal_volume                  75
_journal_year                    2019
_chemical_formula_structural     'Ba Ca (C O3)2'
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_formula_weight         297.42
_chemical_name_systematic        'Barium Calcium Carbonate'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2018-11-08T14:05
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.2586(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   6.6775(5)
_cell_length_b                   5.0982(4)
_cell_length_c                   4.19239(29)
_cell_measurement_temperature    293(2)
_cell_volume                     134.736(17)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'PANalytical PIXcel3D'
_diffrn_measurement_device_type  'PANalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    3.6656
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        30464
_pd_proc_ls_prof_R_factor        0.0602
_pd_proc_ls_prof_wR_expected     0.0490
_pd_proc_ls_prof_wR_factor       0.0843
_refine_ls_R_Fsqd_factor         0.13286
_cod_data_source_file            ra5050sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        134.734(26)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'O6 C2 Ba Ca'
_cod_database_code               2021616
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O O1 -0.1043(6) 0.50367(24) 0.7367(5) 1.0 Uiso 0.0782(15) 4
C C3 0.0 0.62590(29) 1.0 1.0 Uiso 0.0582(23) 2
O O 0.5 0.37224(24) 1.0 1.0 Uiso 0.0782(15) 2
Ca Ca 0.0 0.1032(14) 0.5 0.5 Uiso 0.04564(27) 2
Ba Ba 0.0 0.1032(14) 0.5 0.5 Uiso 0.04564(27) 2

_cod_database_fobs_code 2021616
